Pavlo O. Dral

Publications

• 1D Chains of Diruthenium Tetracarbonyl Sawhorse Complexes
• CCDC 1523127: Experimental Crystal Structure Determination
• CCDC 1523128: Experimental Crystal Structure Determination
• CCDC 1523130: Experimental Crystal Structure Determination
• Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation
• Semiempirical Quantum-Chemical Methods with Orthogonalization and Dispersion Corrections
• What is semiempirical molecular orbital theory approximating?
• MLatom : A program package for quantum chemical research assisted by machine learning
• Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties
• Nonadiabatic Excited-State Dynamics with Machine Learning
• Deep Learning for Nonadiabatic Excited-State Dynamics.
• Dithiafulvenyl-Extended N-Heterotriangulenes and Their Interaction with C60: Cooperative Fluorescence.
• Cover Picture: Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes (ChemPlusChem 2/2017)
• Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes
• 5,7,12,14-Tetraphenyl-Substituted 6,13-Diazapentacenes as Versatile Organic Semiconductors: Characterization in Field Effect Transistors
• A Spherically Shielded Triphenylamine and Its Persistent Radical Cation
• Quantum Chemistry in the Age of Machine Learning
• Hierarchical machine learning of potential energy surfaces
• The Impact of Aggregation on the Photophysics of Spiro‐Bridged Heterotriangulenes
• Machine Learning for Absorption Cross Sections
• CCDC 997497: Experimental Crystal Structure Determination
• CCDC 997498: Experimental Crystal Structure Determination
• CCDC 997499: Experimental Crystal Structure Determination
• Influence of Electron Doping on the Hydrogenation of Fullerene C-60: A Theoretical Investigation
• Big Data Meets Quantum Chemistry Approximations: The Delta-Machine Learning Approach
• CCDC 997500: Experimental Crystal Structure Determination
• CCDC 997501: Experimental Crystal Structure Determination
• Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations
• Atomref: Reference thermochemical energies of H, C, N, O, F atoms.
• Data for 133885 GDB-9 molecules
• Data for 6095 constitutional isomers of C7H10O2
• Multiply Bonded Metal(II) Acetate (Rhodium, Ruthenium, and Molybdenum) Complexes with the trans-1,2-Bis(N-methylimidazol-2-yl)ethylene Ligand
• Quantum chemistry structures and properties of 134 kilo molecules.
• Readme file: Data description for "Quantum chemistry structures and properties of 134 kilo molecules"
• The unrestricted local properties: application in nanoelectronics and for predicting radicals reactivity
• Uncharacterized: List of 3054 molecules which failed the geometry consistency check
• Validation: Benchmark B3LYP, G4MP2, G4, CBS-QB3 enthalpies of atomization.
• Semiempirical UNO-CAS and UNO-CI: Method and Applications in Nanoelectronics
• Doped Polycyclic Aromatic Hydrocarbons as Building Blocks for Nanoelectronics: A Theoretical Study
• Probing Charge Transfer in Benzodifuran-C-60 Dumbbell-Type Electron Donor-Acceptor Conjugates: Ground- and Excited-State Assays
• A pi-Stacked Porphyrin-Fullerene Electron Donor-Acceptor Conjugate That Features a Surprising Frozen Geometry
• The Relationship between Threshold Voltage and Dipolar Character of Self-Assembled Monolayers in Organic Thin-Film Transistors
• Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters
• N-Heterotriangulene chromophores with 4-pyridyl anchors for dye-sensitized solar cells
• Stability of Odd- Versus Even-Electron Gas-Phase (Quasi)Molecular Ions Derived from Pyridine-Substituted N-Heterotriangulenes
• Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge
• Configurationally Stable Chiral Dithia-Bridged Hetero[4] helicene Radical Cation: Electronic Structure and Absolute Configuration
• On the feasibility of reactions through the fullerene wall: a theoretical study of NHx(SIC)C-60
• Organic Electron Acceptors Comprising a Dicyanomethylene-Bridged Acridophosphine Scaffold: The Impact of the Heteroatom
• Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels
• Oxygen-Doped Nanodiamonds: Synthesis and Functionalizations